N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide
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Identification
- Generic Name
- N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide
- DrugBank Accession Number
- DB04101
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 249.292
Monoisotopic: 249.068430689 - Chemical Formula
- C10H11N5OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Thiazoles
- Direct Parent
- 2,4,5-trisubstituted thiazoles
- Alternative Parents
- Pyrimidines and pyrimidine derivatives / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Formamidines / Azacyclic compounds / Organopnictogen compounds / Organic oxygen compounds / Hydrocarbon derivatives
- Substituents
- 2,4,5-trisubstituted 1,3-thiazole / Amidine / Aromatic heteromonocyclic compound / Azacycle / Formamidine / Heteroaromatic compound / Hydrocarbon derivative / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- carboxamidine, 1,3-thiazole, amidopyrimidine (CHEBI:41545)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OVKZTPFHUYGZBI-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)
- IUPAC Name
- (E)-N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N-hydroxymethanimidamide
- SMILES
- CC1=NC(C)=C(S1)C1=NC(\N=C\NO)=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9547884
- PubChem Substance
- 46506878
- ChemSpider
- 394902
- ChEMBL
- CHEMBL1231801
- ZINC
- ZINC000017860071
- PDBe Ligand
- CK3
- PDB Entries
- 1pxk
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.11 mg/mL ALOGPS logP 1.6 ALOGPS logP 0.8 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 15.38 Chemaxon pKa (Strongest Basic) 3.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.29 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 76.5 m3·mol-1 Chemaxon Polarizability 25.38 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.901 Blood Brain Barrier + 0.6099 Caco-2 permeable - 0.5268 P-glycoprotein substrate Non-substrate 0.7249 P-glycoprotein inhibitor I Non-inhibitor 0.8722 P-glycoprotein inhibitor II Non-inhibitor 0.9063 Renal organic cation transporter Non-inhibitor 0.8847 CYP450 2C9 substrate Non-substrate 0.7829 CYP450 2D6 substrate Non-substrate 0.8246 CYP450 3A4 substrate Non-substrate 0.6573 CYP450 1A2 substrate Inhibitor 0.7236 CYP450 2C9 inhibitor Non-inhibitor 0.5488 CYP450 2D6 inhibitor Non-inhibitor 0.7671 CYP450 2C19 inhibitor Inhibitor 0.6322 CYP450 3A4 inhibitor Non-inhibitor 0.9276 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7363 Ames test AMES toxic 0.6255 Carcinogenicity Non-carcinogens 0.7882 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5079 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9488 hERG inhibition (predictor II) Non-inhibitor 0.8671
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-1390000000-880d041adce9a4d69dc0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-53844814776d79b2e2a9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0535-0590000000-3017f4447687ac1ea727 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0190000000-e9291148118d6db0cf3e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0910000000-e6c79facf18784753650 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-0960000000-b1ec92d05fe1524d03dd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ti-2900000000-433b0be78b2431c08099 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.84355 predictedDeepCCS 1.0 (2019) [M+H]+ 159.20155 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.2947 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52